Structure of PDB 1id0 Chain A Binding Site BS02

Receptor Information
>1id0 Chain A (length=146) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RELHPVAPLLDNLTSALNKVYQRKGVNISLDISPEISFVGEQNDFVEVMG
NVLDNACKYCLEFVEISARQTDEHLYIVVEDDGPGIPLSKREVIFDRGQR
VDTLRPGQGVGLAVAREITEQYEGKIVAGESMLGGARMEVIFGRQH
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1id0 Chain A Residue 487 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1id0 Structural and mutational analysis of the PhoQ histidine kinase catalytic domain. Insight into the reaction mechanism.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N389 K392 Y393 I420 R434 Q442 G445 L446 A470
Binding residue
(residue number reindexed from 1)		N55 K58 Y59 I86 R100 Q108 G111 L112 A136
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
3.1.3.-
Gene Ontology
Molecular Function
GO:0016772 transferase activity, transferring phosphorus-containing groups
Biological Process
GO:0016310 phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1id0, PDBe:1id0, PDBj:1id0
PDBsum1id0
PubMed11493605
UniProtP23837|PHOQ_ECOLI Sensor protein PhoQ (Gene Name=phoQ)

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